(1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

C28H30F3N5O2 — CID 139367645

IUPAC(1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESCNCc1ccc(-c2ccc(C3(O)[C@@H]4CN(C)C[C@H]3CN(C(=O)Nc3cc(F)cc(F)c3)C4)nc2)c(F)c1
InChIInChI=1S/C28H30F3N5O2/c1-32-11-17-3-5-24(25(31)7-17)18-4-6-26(33-12-18)28(38)19-13-35(2)14-20(28)16-36(15-19)27(37)34-23-9-21(29)8-22(30)10-23/h3-10,12,19-20,32,38H,11,13-16H2,1-2H3,(H,34,37)/t19-,20+,28?
InChIKeyZZJJCZYOFXRYTM-GJOKYCCCSA-N
MW525.58 g/mol
LogP3.80
Rot. Bonds5

About (1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

(1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 139367645) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is (1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
PubChem CID139367645
Molecular FormulaC28H30F3N5O2
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC Name(1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESCNCc1ccc(-c2ccc(C3(O)[C@@H]4CN(C)C[C@H]3CN(C(=O)Nc3cc(F)cc(F)c3)C4)nc2)c(F)c1
InChIInChI=1S/C28H30F3N5O2/c1-32-11-17-3-5-24(25(31)7-17)18-4-6-26(33-12-18)28(38)19-13-35(2)14-20(28)16-36(15-19)27(37)34-23-9-21(29)8-22(30)10-23/h3-10,12,19-20,32,38H,11,13-16H2,1-2H3,(H,34,37)/t19-,20+,28?
InChIKeyZZJJCZYOFXRYTM-GJOKYCCCSA-N
XLogP3.80
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of (1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (CID 139367645) is (1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for (1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for (1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is CNCc1ccc(-c2ccc(C3(O)[C@@H]4CN(C)C[C@H]3CN(C(=O)Nc3cc(F)cc(F)c3)C4)nc2)c(F)c1.
What is the InChIKey of (1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is ZZJJCZYOFXRYTM-GJOKYCCCSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-32-11-17-3-5-24(25(31)7-17)18-4-6-26(33-12-18)28(38)19-13-35(2)14-20(28)16-36(15-19)27(37)34-23-9-21(29)8-22(30)10-23/h3-10,12,19-20,32,38H,11,13-16H2,1-2H3,(H,34,37)/t19-,20+,28?.
What are the key properties of (1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
(1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 525.58 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 139367645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).